In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP01019AAM
Common Name	PC(10:0/17:1(9Z))
Systematic Name	1-decanoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(27:1); PC(10:0_17:1)
Exact Mass	661.4683 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C35H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	XJVVYUJQQFFNOD-NTEJXHNLSA-N
InChI	InChI=1S/C35H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-35(38)44-33(32 -43-45(39,40)42-30-29-36(3,4)5)31-41-34(37)27-25-23-21-13-11-9-7-2/h16-17,33H,6- 15,18-32H2,1-5H3/b17-16-/t33-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCC)= O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)